MFCD00002785

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
    Subcooled liquid VP: 0.000897 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.948e+005
       log Kow used: 0.01 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5900 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92256 mg/L
    Wat Sol (Exper. database match) =  5900.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -9.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8243
   Biowin2 (Non-Linear Model)     :   0.9045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6099  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4109  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7569
   Biowin6 (MITI Non-Linear Model):   0.8249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1146
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.12 Pa (0.000897 mm Hg)
  Log Koa (Koawin est  ): 9.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  0.000733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000905 
       Mackay model           :  0.002 
       Octanol/air (Koa) model:  0.0554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8410 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.4410 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.181 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.48
      Log Koc:  1.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.388E+007  hours   (3.495E+006 days)
    Half-Life from Model Lake :  9.15E+008  hours   (3.813E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000294        1.42         1000       
   Water     34              208          1000       
   Soil      65.9            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 389 hr